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#$Date: 2020-07-06 05:05:25 +0300 (Mon, 06 Jul 2020) $
#$Revision: 253825 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/63/7126369.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7126369
loop_
_publ_author_name
'Salorinne, Kirsi'
'Man, Renee W. Y.'
'Lummis, Paul A.'
'Hazer, Maryam Sabooni Asre'
'Malola, Sami'
'Yim, Jacky C.-H.'
'Veinot, Alex J.'
'Zhou, Wenxia'
'Häkkinen, Hannu'
'Nambo, Masakazu'
'Crudden, Cathleen M.'
_publ_section_title
;
 Synthesis and properties of an Au₆ cluster supported by a
 mixed N-heterocyclic carbene-thiolate ligand.
;
_journal_issue                   45
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6102
_journal_page_last               6105
_journal_paper_doi               10.1039/d0cc01482f
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C14 H18 Au Br N2 O S'
_chemical_formula_weight         539.24
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-02-20 deposited with the CCDC.	2020-04-06 downloaded from the CCDC.
;
_cell_angle_alpha                66.9380(10)
_cell_angle_beta                 78.8370(10)
_cell_angle_gamma                79.3620(10)
_cell_formula_units_Z            2
_cell_length_a                   9.2685(3)
_cell_length_b                   9.2937(3)
_cell_length_c                   10.4915(3)
_cell_measurement_reflns_used    9758
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      30.53
_cell_measurement_theta_min      2.40
_cell_volume                     809.82(4)
_computing_cell_refinement
;Saint V8.38A and SADABS V2016/2 (Apex3 v2018.7-2; Bruker AXS).
 Ref. for SADABS: Krause, L.; Herbst-Irmer, R.; Sheldrick G.M.; 
 Stalke D., J. Appl. Cryst., 48 (2015), 3-10.
;
_computing_data_collection
'APEX3 software package v2018.7-2(Bruker AXS).'
_computing_data_reduction
;Saint V8.38A and SADABS V2016/2 (Apex3 v2018.7-2; Bruker AXS).
 Ref. for SADABS: Krause, L.; Herbst-Irmer, R.; Sheldrick G.M.; 
 Stalke D., J. Appl. Cryst., 48 (2015), 3-10. 
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution
; SHELXT-2014/5 (Sheldrick, 2014). G. M. Sheldrick, Acta Cryst. 2015, A71,
  3-8.
;
_diffrn_ambient_temperature      180(2)
_diffrn_detector
'Bruker AXS PHOTON II Charge-Integrating Pixel Array Detector (CPAD)'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker AXS D8 Venture Duo'
_diffrn_measurement_method       'shutterless rotation images,φ and ω scans'
_diffrn_radiation_monochromator  'HELIOS multilayer mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            43744
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.539
_diffrn_reflns_theta_min         2.887
_diffrn_source
'high brilliance Incoatec I\ms microfocus tube'
_exptl_absorpt_coefficient_mu    11.676
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4532
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2016/2 (Apex3, Bruker AXS)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.211
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.151
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.102
_refine_diff_density_max         0.984
_refine_diff_density_min         -1.543
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         4943
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0215
_refine_ls_R_factor_gt           0.0193
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0230P)²+0.7809P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0488
_refine_ls_wR_factor_ref         0.0497
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4636
_reflns_number_total             4943
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc01482f2.cif
_cod_data_source_block           shelxt_a
_cod_depositor_comments
'Adding full bibliography for 7126368--7126369.cif.'
_cod_database_code               7126369
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.272
_shelx_estimated_absorpt_t_max   0.382
_exptl_absorpt_special_details
;The value for wR₂(int) was 0.1055 before and 0.0589
 after correction. 
 The ratio of minimum to maximum transmission is 0.6074.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.63890(2) 0.38282(2) 0.10123(2) 0.02187(4) Uani 1 1 d . . . . .
Br1 Br 0.74099(3) 0.19446(4) -0.00626(3) 0.03130(6) Uani 1 1 d . . . . .
S1 S 0.10703(8) 0.24339(9) 0.40960(8) 0.03048(14) Uani 1 1 d . . . . .
O1 O 0.1116(3) 0.3383(3) 0.6137(2) 0.0399(5) Uani 1 1 d . . . . .
N1 N 0.4441(2) 0.5114(3) 0.3019(2) 0.0210(4) Uani 1 1 d . . . . .
N2 N 0.6123(2) 0.6662(3) 0.1831(2) 0.0219(4) Uani 1 1 d . . . . .
C1 C 0.5615(3) 0.5320(3) 0.1999(3) 0.0207(4) Uani 1 1 d . . . . .
C2 C 0.4184(3) 0.6333(3) 0.3515(3) 0.0218(5) Uani 1 1 d . . . . .
C3 C 0.3150(3) 0.6623(4) 0.4562(3) 0.0271(5) Uani 1 1 d . . . . .
H3 H 0.2445 0.5918 0.5106 0.032 Uiso 1 1 calc R U . . .
C4 C 0.3198(3) 0.7995(4) 0.4775(3) 0.0299(6) Uani 1 1 d . . . . .
H4 H 0.2517 0.8232 0.5489 0.036 Uiso 1 1 calc R U . . .
C5 C 0.4227(3) 0.9033(4) 0.3963(3) 0.0293(6) Uani 1 1 d . . . . .
H5 H 0.4205 0.9977 0.4121 0.035 Uiso 1 1 calc R U . . .
C6 C 0.5279(3) 0.8735(3) 0.2935(3) 0.0259(5) Uani 1 1 d . . . . .
H6 H 0.5988 0.9438 0.2396 0.031 Uiso 1 1 calc R U . . .
C7 C 0.5242(3) 0.7346(3) 0.2733(3) 0.0213(5) Uani 1 1 d . . . . .
C8 C 0.3614(3) 0.3758(3) 0.3591(3) 0.0244(5) Uani 1 1 d . . . . .
H8A H 0.3578 0.3312 0.4621 0.029 Uiso 1 1 calc R U . . .
H8B H 0.4145 0.2940 0.3229 0.029 Uiso 1 1 calc R U . . .
C9 C 0.2036(3) 0.4159(3) 0.3229(3) 0.0262(5) Uani 1 1 d . . . . .
H9A H 0.2058 0.4517 0.2205 0.031 Uiso 1 1 calc R U . . .
H9B H 0.1512 0.5023 0.3534 0.031 Uiso 1 1 calc R U . . .
C10 C 0.0793(3) 0.2363(4) 0.5844(3) 0.0295(6) Uani 1 1 d . . . . .
C11 C 0.0143(4) 0.0921(4) 0.6901(4) 0.0400(7) Uani 1 1 d . . . . .
H11A H -0.0308 0.0434 0.6423 0.060 Uiso 1 1 calc R U . . .
H11B H -0.0614 0.1221 0.7575 0.060 Uiso 1 1 calc R U . . .
H11C H 0.0928 0.0167 0.7394 0.060 Uiso 1 1 calc R U . . .
C12 C 0.7387(3) 0.7386(3) 0.0820(3) 0.0265(5) Uani 1 1 d . . . . .
H12 H 0.7625 0.8212 0.1108 0.032 Uiso 1 1 calc R U . . .
C13 C 0.8763(3) 0.6214(5) 0.0867(4) 0.0402(8) Uani 1 1 d . . . . .
H13A H 0.8644 0.5501 0.0421 0.060 Uiso 1 1 calc R U . . .
H13B H 0.8916 0.5603 0.1842 0.060 Uiso 1 1 calc R U . . .
H13C H 0.9622 0.6778 0.0369 0.060 Uiso 1 1 calc R U . . .
C14 C 0.6923(4) 0.8217(5) -0.0622(3) 0.0414(8) Uani 1 1 d . . . . .
H14A H 0.7731 0.8773 -0.1268 0.062 Uiso 1 1 calc R U . . .
H14B H 0.6043 0.8976 -0.0585 0.062 Uiso 1 1 calc R U . . .
H14C H 0.6692 0.7442 -0.0948 0.062 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 Br1 176.54(7) . . ?
C10 S1 C9 99.89(14) . . ?
C1 N1 C2 110.5(2) . . ?
C1 N1 C8 125.3(2) . . ?
C2 N1 C8 124.1(2) . . ?
C1 N2 C7 109.9(2) . . ?
C1 N2 C12 127.0(2) . . ?
C7 N2 C12 123.1(2) . . ?
N2 C1 N1 107.0(2) . . ?
N2 C1 Au1 128.99(19) . . ?
N1 C1 Au1 123.96(19) . . ?
N1 C2 C3 132.0(3) . . ?
N1 C2 C7 106.0(2) . . ?
C3 C2 C7 122.0(2) . . ?
C4 C3 C2 116.6(3) . . ?
C4 C3 H3 121.7 . . ?
C2 C3 H3 121.7 . . ?
C3 C4 C5 121.4(3) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C6 C5 C4 122.3(3) . . ?
C6 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
C5 C6 C7 116.3(3) . . ?
C5 C6 H6 121.8 . . ?
C7 C6 H6 121.8 . . ?
C2 C7 C6 121.4(2) . . ?
C2 C7 N2 106.4(2) . . ?
C6 C7 N2 132.1(3) . . ?
N1 C8 C9 113.1(2) . . ?
N1 C8 H8A 109.0 . . ?
C9 C8 H8A 109.0 . . ?
N1 C8 H8B 109.0 . . ?
C9 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C8 C9 S1 109.45(19) . . ?
C8 C9 H9A 109.8 . . ?
S1 C9 H9A 109.8 . . ?
C8 C9 H9B 109.8 . . ?
S1 C9 H9B 109.8 . . ?
H9A C9 H9B 108.2 . . ?
O1 C10 C11 123.9(3) . . ?
O1 C10 S1 122.1(2) . . ?
C11 C10 S1 114.0(2) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 C13 112.2(2) . . ?
N2 C12 C14 109.8(2) . . ?
C13 C12 C14 113.6(3) . . ?
N2 C12 H12 107.0 . . ?
C13 C12 H12 107.0 . . ?
C14 C12 H12 107.0 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C1 1.994(3) . ?
Au1 Br1 2.3986(3) . ?
S1 C10 1.779(3) . ?
S1 C9 1.809(3) . ?
O1 C10 1.205(4) . ?
N1 C1 1.354(3) . ?
N1 C2 1.387(3) . ?
N1 C8 1.456(3) . ?
N2 C1 1.349(3) . ?
N2 C7 1.396(3) . ?
N2 C12 1.484(3) . ?
C2 C3 1.388(4) . ?
C2 C7 1.395(4) . ?
C3 C4 1.388(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.396(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.395(4) . ?
C6 H6 0.9500 . ?
C8 C9 1.524(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.505(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.511(4) . ?
C12 C14 1.512(4) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
